CID 104940

O-methylsterigmatocystin

Structural Information

Molecular Formula
C19H14O6
SMILES
COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)OC
InChI
InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1
InChIKey
JKUJKKGMOZDDJV-ZRNGKTOUSA-N
Compound name
(3S,7R)-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14(19),15,17-heptaen-13-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

211
Patents

338.07904 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08632 171.0
[M+Na]+ 361.06826 184.3
[M-H]- 337.07176 182.3
[M+NH4]+ 356.11286 189.0
[M+K]+ 377.04220 184.0
[M+H-H2O]+ 321.07630 166.7
[M+HCOO]- 383.07724 190.8
[M+CH3COO]- 397.09289 185.3
[M+Na-2H]- 359.05371 177.5
[M]+ 338.07849 182.9
[M]- 338.07959 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe